Mrv1652306031606132D 128136 0 0 0 0 999 V2000 12.4110 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4908 -2.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 2.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2654 0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0566 -5.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8971 -7.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6975 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9428 -3.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6490 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2609 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8001 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5220 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5856 -6.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0640 -3.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5809 -3.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6538 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1603 -0.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7602 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6066 -3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3000 -5.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1567 -4.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6736 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3316 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8863 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8426 0.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1385 -2.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4833 -5.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4396 -5.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9942 -5.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2281 -2.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1888 -2.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5434 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7708 -4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7440 -7.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0578 -1.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1658 2.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9710 -0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7802 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7573 -2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5686 -1.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5456 -6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3548 -4.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1601 -7.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9974 2.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4860 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4362 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6647 -2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 -5.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8398 -5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3284 -7.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8171 1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9919 1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 -0.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8024 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -3.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1881 -4.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3340 -5.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5088 -6.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5110 1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2011 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3241 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3333 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9926 -3.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -4.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1247 -6.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8148 -6.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5980 -2.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4787 -2.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9134 -2.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2217 -3.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 3.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3305 -0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9658 0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9455 -3.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3299 -5.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3230 -6.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0344 -8.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 -2.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9666 -1.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8325 -1.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8968 -2.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7841 3.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4632 -0.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0676 2.2507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -3.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3381 -1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 -7.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5324 -3.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5414 -8.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3147 3.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8163 1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2250 1.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4778 -3.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0998 -6.0210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5379 -5.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0111 -8.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1546 1.1879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3627 1.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5352 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0926 -1.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2332 -2.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7906 -4.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9632 -6.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1712 -5.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 1.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3235 1.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6006 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7096 -0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 -4.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7252 -4.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0024 -6.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3612 -6.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5709 -0.1513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8653 -0.7955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 1.7464 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.3682 -0.7816 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 -3.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7445 -6.5111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.4151 -3.9306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6214 -4.6779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 1 1 0 0 0 0 34 2 1 0 0 0 0 35 3 1 0 0 0 0 36 4 1 0 0 0 0 37 5 1 0 0 0 0 38 6 1 0 0 0 0 39 7 1 0 0 0 0 40 8 1 0 0 0 0 49 41 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 0 0 0 0 53 45 1 0 0 0 0 54 46 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 57 25 1 0 0 0 0 57 41 1 0 0 0 0 58 26 1 0 0 0 0 58 43 1 0 0 0 0 59 27 1 0 0 0 0 59 42 1 0 0 0 0 60 28 1 0 0 0 0 60 45 1 0 0 0 0 61 29 1 0 0 0 0 61 44 1 0 0 0 0 62 30 1 0 0 0 0 62 47 1 0 0 0 0 63 31 1 0 0 0 0 63 46 1 0 0 0 0 64 32 1 0 0 0 0 64 48 1 0 0 0 0 65 49 1 0 0 0 0 66 50 1 0 0 0 0 67 51 1 0 0 0 0 68 52 1 0 0 0 0 69 53 1 0 0 0 0 70 54 1 0 0 0 0 71 55 1 0 0 0 0 72 56 1 0 0 0 0 73 33 2 0 0 0 0 74 33 1 0 0 0 0 75 34 2 0 0 0 0 76 34 1 0 0 0 0 77 35 2 0 0 0 0 78 35 1 0 0 0 0 79 36 2 0 0 0 0 80 36 1 0 0 0 0 81 37 2 0 0 0 0 82 37 1 0 0 0 0 83 38 2 0 0 0 0 84 38 1 0 0 0 0 85 39 2 0 0 0 0 86 39 1 0 0 0 0 87 40 2 0 0 0 0 88 40 1 0 0 0 0 89 41 1 0 0 0 0 90 42 1 0 0 0 0 91 43 1 0 0 0 0 92 44 1 0 0 0 0 93 45 1 0 0 0 0 94 46 1 0 0 0 0 95 47 1 0 0 0 0 96 48 1 0 0 0 0 97 49 1 0 0 0 0 98 50 1 0 0 0 0 99 51 1 0 0 0 0 100 52 1 0 0 0 0 101 53 1 0 0 0 0 102 54 1 0 0 0 0 103 55 1 0 0 0 0 104 56 1 0 0 0 0 105 25 1 0 0 0 0 105 65 1 0 0 0 0 106 27 1 0 0 0 0 106 66 1 0 0 0 0 107 26 1 0 0 0 0 107 67 1 0 0 0 0 108 29 1 0 0 0 0 108 68 1 0 0 0 0 109 28 1 0 0 0 0 109 69 1 0 0 0 0 110 31 1 0 0 0 0 110 70 1 0 0 0 0 111 30 1 0 0 0 0 111 71 1 0 0 0 0 112 32 1 0 0 0 0 112 72 1 0 0 0 0 113 57 1 0 0 0 0 113 66 1 0 0 0 0 114 58 1 0 0 0 0 114 65 1 0 0 0 0 115 59 1 0 0 0 0 115 68 1 0 0 0 0 116 60 1 0 0 0 0 116 67 1 0 0 0 0 117 61 1 0 0 0 0 117 70 1 0 0 0 0 118 62 1 0 0 0 0 118 69 1 0 0 0 0 119 63 1 0 0 0 0 119 72 1 0 0 0 0 120 64 1 0 0 0 0 120 71 1 0 0 0 0 121 9 1 0 0 0 0 121 17 1 0 0 0 0 122 10 1 0 0 0 0 122 18 1 0 0 0 0 123 11 1 0 0 0 0 123 19 1 0 0 0 0 124 12 1 0 0 0 0 124 20 1 0 0 0 0 125 13 1 0 0 0 0 125 21 1 0 0 0 0 126 14 1 0 0 0 0 126 22 1 0 0 0 0 127 15 1 0 0 0 0 127 23 1 0 0 0 0 128 16 1 0 0 0 0 128 24 1 0 0 0 0 M END > CHEM042795 > chemdb > OC1C(O)C2OC3OC(CSCCC(O)=O)C(OC4OC(CSCCC(O)=O)C(OC5OC(CSCCC(O)=O)C(OC6OC(CSCCC(O)=O)C(OC7OC(CSCCC(O)=O)C(OC8OC(CSCCC(O)=O)C(OC9OC(CSCCC(O)=O)C(OC1OC2CSCCC(O)=O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O > InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88) > WHRODDIHRRDWEW-UHFFFAOYSA-N > C72H112O48S8 > 2002.12 > 2000.408874758 > 48 > 240 > 190.26316810108725 > 0 > 24 > 0 > 0 > 3-({[10,15,20,25,30,35,40-heptakis({[(2-carboxyethyl)sulfanyl]methyl})-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontan-5-yl]methyl}sulfanyl)propanoic acid > -0.69 > -5.417171354666672 > -1.88 > 1 > 9 > -8 > 3.175715502325704 > 2.8166935596840363 > 769.7600000000006 > 432.6407999999998 > 40 > 0 > 2.66e+01 g/l > 3-({[10,15,20,25,30,35,40-heptakis({[(2-carboxyethyl)sulfanyl]methyl})-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}.2^{33,36}]hexapentacontan-5-yl]methyl}sulfanyl)propanoic acid > 0 > sugammadex > 343306-71-8 $$$$